Ali Raza Ayub is a dedicated Pakistani researcher and academic affiliated with the Department of Chemistry, University of Agriculture Faisalabad, Pakistan, with an active association in the Computational and Physical Chemistry Laboratories of the Punjab Bio Energy Institute. His research expertise lies primarily in organic and computational chemistry, emphasizing density functional theory (DFT), nonlinear optical (NLO) materials, organic solar cell materials, nanocomposites, and drug delivery systems. He has made remarkable contributions to the theoretical modeling, synthesis, and characterization of advanced materials, focusing on improving photocatalytic activity, optical properties, and molecular interactions. His studies cover a broad range of scientific topics, including nanochemistry, material science, quantum mechanical simulations, molecular spectroscopy, and bioactive nanomaterials. Through his extensive research, he has co-authored numerous internationally recognized publications in reputed scientific journals, demonstrating significant expertise in synthesizing metal-doped nanostructures, analyzing catalytic efficiencies, and investigating the optoelectronic behavior of advanced hybrid compounds. His computational work delves deeply into understanding molecular reactivity, charge transfer mechanisms, electronic structure modification, and energy efficiency optimization for next-generation materials. Ali Raza Ayub’s research also explores drug–nanocarrier interactions through DFT-based insights, providing theoretical foundations for targeted drug delivery applications in biomedical chemistry. His proficiency extends to laboratory instrumentation and advanced modeling software, such as Gaussian, GaussView, ChemDraw, Origin, and Multiwfn, enabling both experimental and theoretical studies of complex molecular systems. Beyond his research achievements, he has participated in international symposia, workshops, and scientific exhibitions, showcasing his commitment to academic excellence and innovation. Known for his creativity, analytical thinking, and persistence, Ali Raza Ayub continues to contribute to the evolving landscape of modern chemistry, merging computational precision with experimental discovery to advance materials science and chemical research.
Featured Publications:
Author(s). (2025). An in-silico study of supramolecular interactions between 2,6-diisopropylphenyl derivatives of PDI and their GMP-doped composites to tune their optoelectronic response. Inorganic Chemistry Communications.
Author(s). (2025). Investigating the optoelectronic properties of Perylene Diimide-based organic molecules for high-efficiency organic solar cells. Computational and Theoretical Chemistry.
Author(s). (2025). Terpyridine–metal architectures (Zn, Cu, Fe) for energy storage: Electrochemical analysis and theoretical modeling. Journal of Electroanalytical Chemistry.
Author(s). (2025). Design of the opto-electronic characteristics of organo-solar cells using the small molecules based on Ullazine. Journal of Molecular Graphics and Modelling.
Author(s). (2025). Quantum simulation and experimental characterization of gold nanorods for DNA sensing applications. Chemical Engineering Science.
Author(s). (2025). Green synthesis of high surface area of reduced graphene oxide via Aloe vera extract: Characterization, DFT mechanistic insights, and enhanced Rhodamine B adsorption using Chitosan@EDTA@rGO composite.